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Compound Detail

CHEMBL455392

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COc1cc(NC(C)CCCNC(=O)N(C2CCCCC2)C2CCCCC2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455392
Phase Preclinical
Structure Type MOL
InChI Key IRUXJLVHQVYRMF-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

466.7
MW (Da)
6.50
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H42N4O2
MW 466.67
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

IC50 10 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.09 5.09 8100.0 1
MCF7
CHEMBL387
 IC50 5.05 5.05 9000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.89 4.89 13000.0 1
L1210
CHEMBL386
 IC50 4.82 4.82 15000.0 1
SW-620
CHEMBL612262
 IC50 4.82 4.82 15000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.77 4.77 17000.0 1
ADMET
CHEMBL612558
 IC50 4.75 4.75 18000.0 1
NCI-H460
CHEMBL396
 IC50 4.68 4.68 21000.0 1
HeLa
CHEMBL399
 IC50 4.64 4.64 23000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8100.0 nM 5.09 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
MCF7 IC50 = 9000.0 nM 5.05 Cytostatic activity against human MCF7 cells after 72 hrs by MTT assay 17961851
CCRF-CEM IC50 = 13000.0 nM 4.89 Cytostatic activity against human CEM cells after 72 hrs by MTT assay 17961851
L1210 IC50 = 15000.0 nM 4.82 Cytostatic activity against mouse L1210 cells after 72 hrs by MTT assay 17961851
SW-620 IC50 = 15000.0 nM 4.82 Cytostatic activity against human SW620 cells after 72 hrs by MTT assay 17961851
MIA PaCa-2 IC50 = 17000.0 nM 4.77 Cytostatic activity against human MiaPaCa2 cells after 72 hrs by MTT assay 17961851
ADMET IC50 = 18000.0 nM 4.75 Cytostatic activity against human WI38 cells after 72 hrs by MTT assay 17961851
NCI-H460 IC50 = 21000.0 nM 4.68 Cytostatic activity against human H460 cells after 72 hrs by MTT assay 17961851
HeLa IC50 = 23000.0 nM 4.64 Cytostatic activity against human HeLa cells after 72 hrs by MTT assay 17961851
NON-PROTEIN TARGET IC50 = 36000.0 nM 4.44 Cytostatic activity against human Molt4/C8 cells after 72 hrs by MTT assay 17961851

Literature References

PubMed DOI Target Context # Activities
19581098 10.1016/j.bmc.2009.06.030 Radical scavenging activity 5
17961851 10.1016/j.ejmech.2007.09.001 HEL 2
17961851 10.1016/j.ejmech.2007.09.001 Coxsackievirus B4 2
17961851 10.1016/j.ejmech.2007.09.001 Vesicular stomatitis virus 2
17961851 10.1016/j.ejmech.2007.09.001 Human betaherpesvirus 5 2
17961851 10.1016/j.ejmech.2007.09.001 SW-620 1
17961851 10.1016/j.ejmech.2007.09.001 MCF7 1
17961851 10.1016/j.ejmech.2007.09.001 NCI-H460 1
17961851 10.1016/j.ejmech.2007.09.001 ADMET 1
17961851 10.1016/j.ejmech.2007.09.001 MIA PaCa-2 1
17961851 10.1016/j.ejmech.2007.09.001 L1210 1
17961851 10.1016/j.ejmech.2007.09.001 Human alphaherpesvirus 1 1
17961851 10.1016/j.ejmech.2007.09.001 Human alphaherpesvirus 2 1
17961851 10.1016/j.ejmech.2007.09.001 Vaccinia virus 1
17961851 10.1016/j.ejmech.2007.09.001 HeLa 1
17961851 10.1016/j.ejmech.2007.09.001 Human respirovirus 3 1
17961851 10.1016/j.ejmech.2007.09.001 Mammalian orthoreovirus 1 1
17961851 10.1016/j.ejmech.2007.09.001 Sindbis virus 1
17961851 10.1016/j.ejmech.2007.09.001 CCRF-CEM 1
29407988 10.1016/j.ejmech.2018.01.062 Unchecked 1

Data from ChEMBL 36 via Core Engine